CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188308 (2530278)

Formula C₃₇H₃₈ClF₃N₄O₆S₂

MW 791.3

InChIKey IZIKOAQRCBKOJI-UUNOWHCJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 53

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 8.24

logP 9.412

PSA 175.29

MR 196.432

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.90485

PM7_Total_Energy_ev -9592.36296

PM7_Electronic_Energy_ev -108762.1286

PM7_Dipole_Debye 3.90877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.726

PM7_LUMO_Energy_ev -1.588

PM7_COSMO_Area_square_ang 636.84

PM7_COSMO_Volue_cubic_ang 890.77

PM7_Electron_Affinity_ev 1.588

PM7_Ionization_Energy_ev 8.726

PM7_Energy_Gap_ev 7.138

PM7_Global_Hardness_ev 3.569

PM7_Global_Softness_ev 0.2801905295601009

PM7_Chemical_Potential_ev -5.157

PM7_Electronigativity_ev 5.157

PM7_Back_Donation_Energy_ev -0.89225

PM7_Electrophilicity_ev 3.7257843933875034

OPENEYE_Name 4-[[3-[[3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophen-2-yl]carbamoyl]phenyl]sulfonyl-ethyl-amino]cyclohexanecarboxylic acid

SMILES c1cc(cc(c1)S(=O)(=O)N(C2CCC(CC2)C(=O)O)CC)C(=O)Nc3c(c4c(s3)CC(CC4)(C)C)C(=O)c5cnn(c5)c6ccc(c(c6)C(F)(F)F)Cl

Canonical_SMILES CCN(S(=O)(=O)c1cccc(c1)C(=O)Nc1sc2c(c1C(=O)c1cnn(c1)c1ccc(c(c1)C(F)(F)F)Cl)CCC(C2)(C)C)[C@@H]1CC[C@H](CC1)C(=O)O

InChI 1/C37H38ClF3N4O6S2/c1-4-45(24-10-8-21(9-11-24)35(48)49)53(50,51)26-7-5-6-22(16-26)33(47)43-34-31(27-14-15-36(2,3)18-30(27)52-34)32(46)23-19-42-44(20-23)25-12-13-29(38)28(17-25)37(39,40)41/h5-7,12-13,16-17,19-21,24H,4,8-11,14-15,18H2,1-3H3,(H,43,47)(H,48,49)/f/h43,48H

InChI_3D 1S/C37H38ClF3N4O6S2/c1-4-45(24-10-8-21(9-11-24)35(48)49)53(50,51)26-7-5-6-22(16-26)33(47)43-34-31(27-14-15-36(2,3)18-30(27)52-34)32(46)23-19-42-44(20-23)25-12-13-29(38)28(17-25)37(39,40)41/h5-7,12-13,16-17,19-21,24H,4,8-11,14-15,18H2,1-3H3,(H,43,47)(H,48,49)/t21-,24-

AuxInfo 1/1/N:35,33,34,36,1,2,4,26,27,28,29,3,5,23,25,6,7,24,8,9,30,10,11,31,15,16,13,14,17,18,12,20,21,19,22,32,37,53,48,49,50,38,40,39,41,42,43,44,47,45,46,51,52/E:(2,3)(8,9)(10,11)(39,40,41)(48,49)(50,51)/F:35,33,34,36,1,2,4,26,27,28,29,3,5,23,25,6,7,24,8,9,30,10,11,31,15,16,13,14,17,18,12,20,21,19,22,32,37,53,48,49,50,38,40,39,41,42,43,47,44,45,46,51,52/E:(2,3)(8,9)(10,11)(39,40,41)(50,51)/CRV:53.6/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;s2d6;s8d9;;s12;s7;s3d7;d4s6;s5d14;d13;d12;s11s12;s10;;s13;s18;s23;;;s26;s27;s22s26s27;s28s29;s24s25;s32;s32;;s35;s14;d8;s9s15s38;s19s21;s31s36;d20;d21;d22;;;s22;s37;s37;s37;s18s19;s16s41d45d46;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s40;s47;/rC:-4.9302,-5.34,0;-3.9359,-5.2323,0;2.4712,2.238,0;-5.5212,-4.5269,0;3.4277,2.5473,0;-4.1178,-3.5067,0;3.0051,.5871,0;-.3065,.9518,0;1.0015,0,0;-3.5268,-4.3198,0;;-.6249,-2.3285,0;.3599,-2.5392,0;3.9615,.8964,0;2.2648,1.2595,0;-5.118,-3.6061,0;4.1777,1.8781,0;.4639,-3.5408,0;-1.1296,-3.2001,0;-1.0305,-1.4144,0;-2.5321,-4.2165,0;-11.44,-1.2229,0;1.172,-1.9556,0;1.3797,-3.9565,0;2.0867,-2.3611,0;-8.8008,-.6052,0;-9.7735,-2.0419,0;-7.9684,-1.1688,0;-8.9411,-2.6055,0;-9.6991,-1.0447,0;-8.0344,-2.1717,0;2.1906,-3.3616,0;3.8725,-2.878,0;2.9619,-4.9324,0;-5.481,-.1611,0;-5.8875,-1.0747,0;4.7017,.2241,0;.5008,1.5426,0;1.3133,.9518,0;-2.1243,-3.3034,0;-6.294,-1.9884,0;-2.0249,-1.3086,0;-1.9453,-5.0262,0;-12.0256,-.4123,0;-6.5149,-3.3852,0;-4.8971,-2.2093,0;-11.8492,-2.1354,0;5.3741,.9643,0;4.0294,-.5162,0;5.442,-.4483,0;-.4567,-3.9492,0;-5.706,-2.7973,0;5.1292,2.1857,0;-5.1328,-5.7971,0;-3.6419,-5.6367,0;2.0997,2.5725,0;-6.0183,-4.5807,0;3.5309,3.0365,0;-3.9132,-3.0505,0;2.8997,.0984,0;-.7821,1.1061,0;1.2949,-.4049,0;.8133,-1.6073,0;1.4518,-1.5413,0;1.7396,-4.3036,0;1.0988,-4.3701,0;2.2074,-1.8759,0;2.5855,-2.3962,0;-9.0948,-.2008,0;-8.4532,-.2458,0;-9.9781,-2.4982,0;-10.2582,-1.9192,0;-7.7652,-.7119,0;-7.483,-1.2887,0;-8.6495,-3.0116,0;-9.2898,-2.9639,0;-9.8366,-.5639,0;-7.8983,-2.6529,0;3.7343,-2.3975,0;4.0106,-3.3585,0;4.353,-2.7399,0;3.4108,-4.712,0;2.5131,-5.1528,0;3.1823,-5.3812,0;-5.9378,.0422,0;-5.0241,-.3644,0;-5.2777,.2957,0;-5.4307,-1.278,0;-6.3443,-.8715,0;-2.4177,-2.8986,0;-12.3466,-2.1863,0;

Duplicates CHEMBL5188308

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188308.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188308.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188308.sdf

Formula	C₃₇H₃₈ClF₃N₄O₆S₂
MW	791.3
InChIKey	IZIKOAQRCBKOJI-UUNOWHCJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	53
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	8.24
logP	9.412
PSA	175.29
MR	196.432
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.90485
PM7_Total_Energy_ev	-9592.36296
PM7_Electronic_Energy_ev	-108762.1286
PM7_Dipole_Debye	3.90877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.726
PM7_LUMO_Energy_ev	-1.588
PM7_COSMO_Area_square_ang	636.84
PM7_COSMO_Volue_cubic_ang	890.77
PM7_Electron_Affinity_ev	1.588
PM7_Ionization_Energy_ev	8.726
PM7_Energy_Gap_ev	7.138
PM7_Global_Hardness_ev	3.569
PM7_Global_Softness_ev	0.2801905295601009
PM7_Chemical_Potential_ev	-5.157
PM7_Electronigativity_ev	5.157
PM7_Back_Donation_Energy_ev	-0.89225
PM7_Electrophilicity_ev	3.7257843933875034
OPENEYE_Name	4-[[3-[[3-[1-[4-chloro-3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]-6,6-dimethyl-5,7-dihydro-4~{H}-benzothiophen-2-yl]carbamoyl]phenyl]sulfonyl-ethyl-amino]cyclohexanecarboxylic acid
SMILES	c1cc(cc(c1)S(=O)(=O)N(C2CCC(CC2)C(=O)O)CC)C(=O)Nc3c(c4c(s3)CC(CC4)(C)C)C(=O)c5cnn(c5)c6ccc(c(c6)C(F)(F)F)Cl
Canonical_SMILES	CCN(S(=O)(=O)c1cccc(c1)C(=O)Nc1sc2c(c1C(=O)c1cnn(c1)c1ccc(c(c1)C(F)(F)F)Cl)CCC(C2)(C)C)[C@@H]1CC[C@H](CC1)C(=O)O
InChI	1/C37H38ClF3N4O6S2/c1-4-45(24-10-8-21(9-11-24)35(48)49)53(50,51)26-7-5-6-22(16-26)33(47)43-34-31(27-14-15-36(2,3)18-30(27)52-34)32(46)23-19-42-44(20-23)25-12-13-29(38)28(17-25)37(39,40)41/h5-7,12-13,16-17,19-21,24H,4,8-11,14-15,18H2,1-3H3,(H,43,47)(H,48,49)/f/h43,48H
InChI_3D	1S/C37H38ClF3N4O6S2/c1-4-45(24-10-8-21(9-11-24)35(48)49)53(50,51)26-7-5-6-22(16-26)33(47)43-34-31(27-14-15-36(2,3)18-30(27)52-34)32(46)23-19-42-44(20-23)25-12-13-29(38)28(17-25)37(39,40)41/h5-7,12-13,16-17,19-21,24H,4,8-11,14-15,18H2,1-3H3,(H,43,47)(H,48,49)/t21-,24-
AuxInfo	1/1/N:35,33,34,36,1,2,4,26,27,28,29,3,5,23,25,6,7,24,8,9,30,10,11,31,15,16,13,14,17,18,12,20,21,19,22,32,37,53,48,49,50,38,40,39,41,42,43,44,47,45,46,51,52/E:(2,3)(8,9)(10,11)(39,40,41)(48,49)(50,51)/F:35,33,34,36,1,2,4,26,27,28,29,3,5,23,25,6,7,24,8,9,30,10,11,31,15,16,13,14,17,18,12,20,21,19,22,32,37,53,48,49,50,38,40,39,41,42,43,47,44,45,46,51,52/E:(2,3)(8,9)(10,11)(39,40,41)(50,51)/CRV:53.6/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;;s2d6;s8d9;;s12;s7;s3d7;d4s6;s5d14;d13;d12;s11s12;s10;;s13;s18;s23;;;s26;s27;s22s26s27;s28s29;s24s25;s32;s32;;s35;s14;d8;s9s15s38;s19s21;s31s36;d20;d21;d22;;;s22;s37;s37;s37;s18s19;s16s41d45d46;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s40;s47;/rC:-4.9302,-5.34,0;-3.9359,-5.2323,0;2.4712,2.238,0;-5.5212,-4.5269,0;3.4277,2.5473,0;-4.1178,-3.5067,0;3.0051,.5871,0;-.3065,.9518,0;1.0015,0,0;-3.5268,-4.3198,0;;-.6249,-2.3285,0;.3599,-2.5392,0;3.9615,.8964,0;2.2648,1.2595,0;-5.118,-3.6061,0;4.1777,1.8781,0;.4639,-3.5408,0;-1.1296,-3.2001,0;-1.0305,-1.4144,0;-2.5321,-4.2165,0;-11.44,-1.2229,0;1.172,-1.9556,0;1.3797,-3.9565,0;2.0867,-2.3611,0;-8.8008,-.6052,0;-9.7735,-2.0419,0;-7.9684,-1.1688,0;-8.9411,-2.6055,0;-9.6991,-1.0447,0;-8.0344,-2.1717,0;2.1906,-3.3616,0;3.8725,-2.878,0;2.9619,-4.9324,0;-5.481,-.1611,0;-5.8875,-1.0747,0;4.7017,.2241,0;.5008,1.5426,0;1.3133,.9518,0;-2.1243,-3.3034,0;-6.294,-1.9884,0;-2.0249,-1.3086,0;-1.9453,-5.0262,0;-12.0256,-.4123,0;-6.5149,-3.3852,0;-4.8971,-2.2093,0;-11.8492,-2.1354,0;5.3741,.9643,0;4.0294,-.5162,0;5.442,-.4483,0;-.4567,-3.9492,0;-5.706,-2.7973,0;5.1292,2.1857,0;-5.1328,-5.7971,0;-3.6419,-5.6367,0;2.0997,2.5725,0;-6.0183,-4.5807,0;3.5309,3.0365,0;-3.9132,-3.0505,0;2.8997,.0984,0;-.7821,1.1061,0;1.2949,-.4049,0;.8133,-1.6073,0;1.4518,-1.5413,0;1.7396,-4.3036,0;1.0988,-4.3701,0;2.2074,-1.8759,0;2.5855,-2.3962,0;-9.0948,-.2008,0;-8.4532,-.2458,0;-9.9781,-2.4982,0;-10.2582,-1.9192,0;-7.7652,-.7119,0;-7.483,-1.2887,0;-8.6495,-3.0116,0;-9.2898,-2.9639,0;-9.8366,-.5639,0;-7.8983,-2.6529,0;3.7343,-2.3975,0;4.0106,-3.3585,0;4.353,-2.7399,0;3.4108,-4.712,0;2.5131,-5.1528,0;3.1823,-5.3812,0;-5.9378,.0422,0;-5.0241,-.3644,0;-5.2777,.2957,0;-5.4307,-1.278,0;-6.3443,-.8715,0;-2.4177,-2.8986,0;-12.3466,-2.1863,0;
Duplicates	CHEMBL5188308
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188308.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188308.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188308.sdf